(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate

C8H6BrNOS — CID 104506118

IUPAC(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate
SMILESCc1cc(Br)c(O)c(SC#N)c1
InChIInChI=1S/C8H6BrNOS/c1-5-2-6(9)8(11)7(3-5)12-4-10/h2-3,11H,1H3
InChIKeyCHEAIBWSBJKYLF-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.04
Rot. Bonds1

About (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate

(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate (PubChem CID 104506118) has the molecular formula C8H6BrNOS and a molecular weight of 244.11 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate
PubChem CID104506118
Molecular FormulaC8H6BrNOS
Molecular Weight244.11 g/mol
Exact Mass242.94
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate
SMILESCc1cc(Br)c(O)c(SC#N)c1
InChIInChI=1S/C8H6BrNOS/c1-5-2-6(9)8(11)7(3-5)12-4-10/h2-3,11H,1H3
InChIKeyCHEAIBWSBJKYLF-UHFFFAOYSA-N
XLogP3.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate (CID 104506118) is (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate is Cc1cc(Br)c(O)c(SC#N)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate?
The InChIKey is CHEAIBWSBJKYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNOS/c1-5-2-6(9)8(11)7(3-5)12-4-10/h2-3,11H,1H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate?
(3-bromo-2-hydroxy-5-methylphenyl) thiocyanate has a molecular weight of 244.11 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl) thiocyanate is sourced from PubChem (CID 104506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).